parse_single_molecule Subroutine

subroutine parse_single_molecule(unit, mol, error)

Parse a single %molecule block with its sections

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit
type(molecule_t), intent(inout) :: mol
type(error_t), intent(out) :: error

Calls

proc~~parse_single_molecule~~CallsGraph proc~parse_single_molecule parse_single_molecule proc~error_add_context error_t%error_add_context proc~parse_single_molecule->proc~error_add_context proc~error_has_error error_t%error_has_error proc~parse_single_molecule->proc~error_has_error proc~error_set error_t%error_set proc~parse_single_molecule->proc~error_set proc~parse_molecule_connectivity parse_molecule_connectivity proc~parse_single_molecule->proc~parse_molecule_connectivity proc~parse_molecule_fragments parse_molecule_fragments proc~parse_single_molecule->proc~parse_molecule_fragments proc~parse_molecule_geometry parse_molecule_geometry proc~parse_single_molecule->proc~parse_molecule_geometry proc~parse_molecule_structure parse_molecule_structure proc~parse_single_molecule->proc~parse_molecule_structure proc~skip_to_end skip_to_end proc~parse_single_molecule->proc~skip_to_end proc~strip_comment strip_comment proc~parse_single_molecule->proc~strip_comment interface~parse_connectivity_generic parse_connectivity_generic proc~parse_molecule_connectivity->interface~parse_connectivity_generic interface~parse_fragments_generic parse_fragments_generic proc~parse_molecule_fragments->interface~parse_fragments_generic interface~parse_geometry_generic parse_geometry_generic proc~parse_molecule_geometry->interface~parse_geometry_generic interface~parse_structure_generic parse_structure_generic proc~parse_molecule_structure->interface~parse_structure_generic proc~skip_to_end->proc~error_set proc~skip_to_end->proc~strip_comment proc~parse_connectivity_generic parse_connectivity_generic interface~parse_connectivity_generic->proc~parse_connectivity_generic proc~parse_fragments_generic parse_fragments_generic interface~parse_fragments_generic->proc~parse_fragments_generic proc~parse_geometry_generic parse_geometry_generic interface~parse_geometry_generic->proc~parse_geometry_generic proc~parse_structure_generic parse_structure_generic interface~parse_structure_generic->proc~parse_structure_generic proc~parse_connectivity_generic->proc~error_set proc~parse_connectivity_generic->proc~skip_to_end proc~parse_connectivity_generic->proc~strip_comment proc~parse_fragments_generic->proc~error_add_context proc~parse_fragments_generic->proc~error_has_error proc~parse_fragments_generic->proc~error_set proc~parse_fragments_generic->proc~skip_to_end proc~parse_fragments_generic->proc~strip_comment proc~parse_fragment parse_fragment proc~parse_fragments_generic->proc~parse_fragment proc~parse_geometry_generic->proc~error_set proc~parse_geometry_generic->proc~strip_comment proc~parse_structure_generic->proc~error_set proc~parse_structure_generic->proc~strip_comment proc~parse_fragment->proc~error_add_context proc~parse_fragment->proc~error_has_error proc~parse_fragment->proc~error_set proc~parse_fragment->proc~strip_comment proc~parse_indices_line parse_indices_line proc~parse_fragment->proc~parse_indices_line

Called by

proc~~parse_single_molecule~~CalledByGraph proc~parse_single_molecule parse_single_molecule proc~parse_molecules_section parse_molecules_section proc~parse_molecules_section->proc~parse_single_molecule interface~parse_molecules_section parse_molecules_section interface~parse_molecules_section->proc~parse_molecules_section proc~read_mqc_file read_mqc_file proc~read_mqc_file->interface~parse_molecules_section program~main main program~main->proc~read_mqc_file

Variables

Type Visibility Attributes Name Initial
integer, private :: eq_pos
integer, private :: io_stat
character(len=MAX_LINE_LEN), private :: key
character(len=MAX_LINE_LEN), private :: line
character(len=MAX_LINE_LEN), private :: value

Source Code

   subroutine parse_single_molecule(unit, mol, error)
      !! Parse a single %molecule block with its sections
      integer, intent(in) :: unit
      type(molecule_t), intent(inout) :: mol
      type(error_t), intent(out) :: error

      character(len=MAX_LINE_LEN) :: line, key, value
      integer :: io_stat, eq_pos
      do
         read (unit, '(A)', iostat=io_stat) line
         if (io_stat /= 0) then
            call error%set(ERROR_IO, "Unexpected end of file in %molecule")
            return
         end if

         line = adjustl(line)
         if (len_trim(line) == 0) cycle
         if (line(1:1) == '#' .or. line(1:1) == '!') cycle

         if (trim(strip_comment(line)) == 'end') exit

         ! Check for key=value pairs (like name)
         eq_pos = index(line, '=')
         if (eq_pos > 0) then
            key = adjustl(line(1:eq_pos - 1))
            value = adjustl(line(eq_pos + 1:))
            if (trim(key) == 'name') then
               mol%name = trim(value)
               cycle
            end if
         end if

         ! Check for subsections
         if (line(1:1) == '%') then
            select case (trim(line))
            case ('%structure')
               call parse_molecule_structure(unit, mol, error)
            case ('%geometry')
               call parse_molecule_geometry(unit, mol, error)
            case ('%fragments')
               call parse_molecule_fragments(unit, mol, error)
            case ('%connectivity')
               call parse_molecule_connectivity(unit, mol, error)
            case default
               ! Skip unknown subsections
               call skip_to_end(unit, error)
            end select

            if (error%has_error()) then
               call error%add_context("mqc_config_parser:parse_single_molecule")
               return
            end if
         end if
      end do

   end subroutine parse_single_molecule